Rishu Khurana

3 Questions 11 Answers 0 Followers

Questions related from Rishu Khurana

Can anybody explain how to resolve the error "Inv3 failed in PCMMkU" in Gaussian ?

I am optimizing a molecule in solvents where I am getting the following error: "Inv3 failed in PCMMkU" I have searched for the error and got some solutions like using "surface=sas" and...

07 November 2021 5,758 3 View

What is the meaning of following error and how to fix it in OpenMolcas?

Maximal available memory for Molcas = 10239998400 MEMORY ERROR: some memory allocations are not released! C_GetMem Calling parameters: ('FINISH ','TERM ','REAL ',-1,-1) --- Stop Module: caspt2...

28 February 2021 6,129 2 View

What is the cause of error in ORCA?

I am getting the following error in orca "SCF orbitals not available for element 75(Re)" what is the cause of this error and how to resolve it ?

01 January 2021 3,198 3 View